Molecular Properties | |
SMILES: | CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccc2c(c1)OCO2 |
MW: | 579.654 |
Fraction sp3: | 0.43 |
HBA: | 7 |
HBD: | 5 |
Rotatable Bonds: | 13 |
TPSA: | 163.96 |
cLogP: | 1.5257 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Long aliphatic chain
Oxalyl
Dipeptide
YUN-WES-58b0dbae-6
1.000
YUN-WES-58b0dbae-7
0.612
YUN-WES-64c64eb2-2
0.612
YUN-WES-64c64eb2-6
0.597
YUN-WES-58b0dbae-8
0.597
YUN-WES-64c64eb2-1
0.520
YUN-WES-58b0dbae-2
0.520
YUN-WES-64c64eb2-5
0.458
YUN-WES-64c64eb2-4
0.436
YUN-WES-58b0dbae-9
0.436
YUN-WES-58b0dbae-1
0.432
YUN-WES-58b0dbae-3
0.400
YUN-WES-58b0dbae-5
0.399
YUN-WES-64c64eb2-3
0.390
YUN-WES-58b0dbae-10
0.390
YUN-WES-58b0dbae-4
0.390
MAR-TRE-fd17a9b8-13
0.383
JOH-MSK-8ad0fd05-1
0.372
MAR-LAB-ff9967db-1
0.369
LON-WEI-5e7d1b3e-55
0.368
LON-WEI-4d77710c-55
0.368
AAR-POS-d2a4d1df-31
0.346
MAR-TRE-fd17a9b8-77
0.345
MAR-TRE-f5c2d31c-59
0.345
JOH-MSK-46727e7b-1
0.344
JOH-UNI-e19b918c-4
0.343
ALP-POS-c59291d4-7
0.338
JAN-GHE-f375bf5b-1
0.331
JOO-IND-9269dfbd-2
0.331
LON-WEI-5e7d1b3e-10
0.331
LON-WEI-4d77710c-10
0.331
MAR-TRE-fd17a9b8-7
0.331
OLE-CAR-5b17bec5-9
0.329
OLE-CAR-5b17bec5-8
0.329
MAR-TRE-d0525fbf-39
0.328
HUB-UNK-9845d277-12
0.326
JAN-GHE-86445305-2
0.324
MAR-TRE-d0525fbf-52
0.320
MAR-TRE-fd17a9b8-44
0.320
NIC-UNK-21c5e845-3
0.319
MAR-TRE-92684b97-22
0.317
OLE-CAR-5b17bec5-10
0.312
HUB-UNK-9845d277-6
0.310
MAR-LAB-ff9967db-2
0.310
MAR-TRE-d0525fbf-80
0.308
HUB-UNK-9845d277-10
0.307
DAV-SYG-f22c749d-9
0.305
JIA-UNI-9972d268-1
0.304
JIG-UNK-11bede03-1
0.302
HUB-UNK-9845d277-11
0.302
MAR-TRE-e86a56b5-54
0.300
JIA-UNI-9972d268-2
0.300
SIM-TAK-0ea87db9-1
0.299
HUB-UNK-9845d277-8
0.299
ARI-TAT-5792557e-1
0.299
DAV-SYG-f22c749d-7
0.297
MAR-TRE-e86a56b5-72
0.295
JIM-PRI-216d613d-1
0.293
HUB-UNK-9845d277-5
0.291
MAR-TRE-e86a56b5-4
0.291
MAR-TRE-d0525fbf-40
0.291
MAR-TRE-04c86cea-61
0.289
JOO-IND-9269dfbd-1
0.288
HUB-UNK-9845d277-9
0.287
DAV-SYG-f22c749d-6
0.286
MAR-TRE-e86a56b5-96
0.286
MAR-TRE-b77b7921-94
0.286
JIG-UNK-11bede03-3
0.284
HUB-UNK-9845d277-7
0.283
MAR-SOS-82e3a7c7-12
0.282
MAR-SOS-c7881798-4
0.282
DAV-SYG-f22c749d-12
0.282
MAR-TRE-8190bb11-17
0.281
DAV-SYG-f22c749d-4
0.280
MAR-TRE-0fda4e82-9
0.277
MAR-SOS-82e3a7c7-9
0.273
MAR-SOS-c7881798-9
0.273
MAR-TRE-b77b7921-56
0.272
PRA-FNM-579d1514-1
0.270
JOH-IMS-0f19a540-10
0.269
MAR-TRE-d0525fbf-57
0.268
DAV-UNK-07f953a2-3
0.268
MAR-TRE-d0525fbf-19
0.267
MAR-TRE-04c86cea-37
0.267
MAR-TRE-e86a56b5-44
0.266
NIM-NMI-8bb27a2b-10
0.265
NIC-UNK-21c5e845-4
0.265
MAR-TRE-a3327163-47
0.264
MAR-TRE-e86a56b5-80
0.264
MAR-LAB-ff9967db-28
0.264
JUS-UNI-57125a42-1
0.262
MAR-TRE-d0525fbf-13
0.261
JUL-TUD-06b2044f-65
0.261
PAU-UNI-6d15a9f5-5
0.260
MAR-TRE-3e4e6814-38
0.259
MAR-TRE-04c86cea-98
0.257
MAR-TRE-b77b7921-64
0.257
KOV-VNK-5e1a909f-5
0.257
NJA-MAN-b9fb953f-2
0.256
MAT-POS-b5746674-52
0.255